2-[4-(5-chloro-3-fluoro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-nitrophenyl)-2-oxobutyl]cyclopentane-1,3-dione

C28H24ClFN2O5 — CID 147086452

IUPAC2-[4-(5-chloro-3-fluoro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-nitrophenyl)-2-oxobutyl]cyclopentane-1,3-dione
SMILESCc1cc(-c2ncc(Cl)cc2F)cc(C)c1C1C(=O)CC(CC(=O)CCc2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C28H24ClFN2O5/c1-15-8-18(27-23(30)13-20(29)14-31-27)9-16(2)25(15)26-24(34)12-19(28(26)35)11-22(33)7-6-17-4-3-5-21(10-17)32(36)37/h3-5,8-10,13-14,19,26H,6-7,11-12H2,1-2H3
InChIKeyYOTWJXKTGMOGMT-UHFFFAOYSA-N
MW522.96 g/mol
LogP5.90
Rot. Bonds8

About 2-[4-(5-chloro-3-fluoro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-nitrophenyl)-2-oxobutyl]cyclopentane-1,3-dione

2-[4-(5-chloro-3-fluoro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-nitrophenyl)-2-oxobutyl]cyclopentane-1,3-dione (PubChem CID 147086452) has the molecular formula C28H24ClFN2O5 and a molecular weight of 522.96 g/mol. Its IUPAC name is 2-[4-(5-chloro-3-fluoro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-nitrophenyl)-2-oxobutyl]cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-[4-(5-chloro-3-fluoro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-nitrophenyl)-2-oxobutyl]cyclopentane-1,3-dione
PubChem CID147086452
Molecular FormulaC28H24ClFN2O5
Molecular Weight522.96 g/mol
Exact Mass522.14
IUPAC Name2-[4-(5-chloro-3-fluoro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-nitrophenyl)-2-oxobutyl]cyclopentane-1,3-dione
SMILESCc1cc(-c2ncc(Cl)cc2F)cc(C)c1C1C(=O)CC(CC(=O)CCc2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C28H24ClFN2O5/c1-15-8-18(27-23(30)13-20(29)14-31-27)9-16(2)25(15)26-24(34)12-19(28(26)35)11-22(33)7-6-17-4-3-5-21(10-17)32(36)37/h3-5,8-10,13-14,19,26H,6-7,11-12H2,1-2H3
InChIKeyYOTWJXKTGMOGMT-UHFFFAOYSA-N
XLogP5.90
TPSA107.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.96
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-fluorophenyl)-2-oxobutyl]cyclopentane-1,3-dione
CID 157413134
2-[2-chloro-4-(5-chloro-2-pyridinyl)-6-fluorophenyl]-4-prop-2-ynylcyclopentane-1,3-dione
CID 121322557
benzyl 3-(3-nitrophenyl)propanoate
CID 155323351
2-chlorobicyclo[2.1.0]pentane;(3-nitrophenyl)methyl propanoate
CID 174412621
CID 157363920
CID 157363920
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride
CID 119434799
6-(3-nitrophenyl)-3-oxohexanoic acid
CID 174459933
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(3-nitrophenyl)propanamide;hydrochloride
CID 119572628
3-(3-chlorophenyl)-N-(2-methyl-4-nitrophenyl)propanamide
CID 19237296
N-(4-methoxycyclohexyl)-N-methyl-3-(3-nitrophenyl)propanamide
CID 75361793
1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene
CID 824891
8-(3-nitrophenyl)octanoic acid
CID 57120738

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-3-fluoro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-nitrophenyl)-2-oxobutyl]cyclopentane-1,3-dione?
The IUPAC name of 2-[4-(5-chloro-3-fluoro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-nitrophenyl)-2-oxobutyl]cyclopentane-1,3-dione (CID 147086452) is 2-[4-(5-chloro-3-fluoro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-nitrophenyl)-2-oxobutyl]cyclopentane-1,3-dione.
What is the SMILES notation for 2-[4-(5-chloro-3-fluoro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-nitrophenyl)-2-oxobutyl]cyclopentane-1,3-dione?
The canonical SMILES for 2-[4-(5-chloro-3-fluoro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-nitrophenyl)-2-oxobutyl]cyclopentane-1,3-dione is Cc1cc(-c2ncc(Cl)cc2F)cc(C)c1C1C(=O)CC(CC(=O)CCc2cccc([N+](=O)[O-])c2)C1=O.
What is the InChIKey of 2-[4-(5-chloro-3-fluoro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-nitrophenyl)-2-oxobutyl]cyclopentane-1,3-dione?
The InChIKey is YOTWJXKTGMOGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN2O5/c1-15-8-18(27-23(30)13-20(29)14-31-27)9-16(2)25(15)26-24(34)12-19(28(26)35)11-22(33)7-6-17-4-3-5-21(10-17)32(36)37/h3-5,8-10,13-14,19,26H,6-7,11-12H2,1-2H3.
What are the key properties of 2-[4-(5-chloro-3-fluoro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-nitrophenyl)-2-oxobutyl]cyclopentane-1,3-dione?
2-[4-(5-chloro-3-fluoro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-nitrophenyl)-2-oxobutyl]cyclopentane-1,3-dione has a molecular weight of 522.96 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-3-fluoro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-nitrophenyl)-2-oxobutyl]cyclopentane-1,3-dione is sourced from PubChem (CID 147086452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).